Chemical Components in the PDB

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TKP : Summary

Code

TKP

One-letter code

X

Molecule name

2-(3-chlorophenyl)-2-methylpropyl [(2S)-3-cyclohexyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(3-chlorophenyl)-2-methylpropyl [(2S)-3-cyclohexyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate
OpenEye OEToolkits 2.0.7 [2-(3-chlorophenyl)-2-methyl-propyl] ~{N}-[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate

Formula

C27 H40 Cl N3 O5

Formal charge

0

Molecular weight

522.077 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)(COC(=O)NC(CC1CCCCC1)C(NC(CC2C(=O)NCC2)CO)=O)c3cc(ccc3)Cl
SMILES CACTVS 3.385 CC(C)(COC(=O)N[CH](CC1CCCCC1)C(=O)N[CH](CO)C[CH]2CCNC2=O)c3cccc(Cl)c3
SMILES OpenEye OEToolkits 2.0.7 CC(C)(COC(=O)NC(CC1CCCCC1)C(=O)NC(CC2CCNC2=O)CO)c3cccc(c3)Cl
Canonical SMILES CACTVS 3.385 CC(C)(COC(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O)c3cccc(Cl)c3
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(COC(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)CO)c3cccc(c3)Cl

IUPAC InChI

InChI=1S/C27H40ClN3O5/c1-27(2,20-9-6-10-21(28)15-20)17-36-26(35)31-23(13-18-7-4-3-5-8-18)25(34)30-22(16-32)14-19-11-12-29-24(19)33/h6,9-10,15,18-19,22-23,32H,3-5,7-8,11-14,16-17H2,1-2H3,(H,29,33)(H,30,34)(H,31,35)/t19-,22-,23-/m0/s1

IUPAC InChI key

PQWRUFWLUCFVIF-VJBMBRPKSA-N

Has sub-components

 ALC , ELL
TKP

wwPDB Information

Atom count

76 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-24

Last modified at

2020-09-25

Status

Released

Obsoleted

Not Assigned